N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 559274
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(C(=O)N(CCOc2ccc(cc2)C)C)CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-18-6-8-21(9-7-18)27-16-15-24(3)22(26)19-5-4-12-25(17-19)20-10-13-23(2)14-11-20/h6-9,19-20H,4-5,10-17H2,1-3H3
• InChIKey: MTEAYZBDTYUAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-[2-(4-methylphenoxy)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8989632
• LogD (pH = 7.4): -0.72828764
• Log P: 2.2438743
• 摩尔折射率: 110.8761 cm^3
• 极化性: 43.202625 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -1.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6